Mrv1652307171819472D
12 11 0 0 1 0 999 V2000
6.0474 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 1 1 0 0 0 0
4 7 1 1 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 6 1 0 0 0 0
4 12 1 1 0 0 0
M END
> <DATABASE_ID>
LMDB00900
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](CCC(O)=O)(NC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
> <INCHI_KEY>
XLBVNMSMFQMKEY-BYPYZUCNSA-N
> <FORMULA>
C6H11NO4
> <MOLECULAR_WEIGHT>
161.1558
> <EXACT_MASS>
161.068807845
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.241923087337614
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(methylamino)pentanedioic acid
> <ALOGPS_LOGP>
-2.56
> <JCHEM_LOGP>
-3.0011149310183654
> <ALOGPS_LOGS>
-0.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.381944568813712
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5779917057119341
> <JCHEM_PKA_STRONGEST_BASIC>
10.623135219019215
> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001
> <JCHEM_REFRACTIVITY>
36.0623
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.21e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-L-glutamic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00900
> <GENERIC_NAME>
N-Methyl-L-glutamic acid
$$$$